5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline

C18H19ClN4O — CID 121326249

IUPAC5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline
SMILES[H]/N=C/c1c(N)cc(Cl)cc1N1CCC(N=O)(c2ccccc2)CC1
InChIInChI=1S/C18H19ClN4O/c19-14-10-16(21)15(12-20)17(11-14)23-8-6-18(22-24,7-9-23)13-4-2-1-3-5-13/h1-5,10-12,20H,6-9,21H2/b20-12+
InChIKeyCEPGFYKURFFJGJ-UDWIEESQSA-N
MW342.83 g/mol
LogP4.18
Rot. Bonds4

About 5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline

5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline (PubChem CID 121326249) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline
PubChem CID121326249
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline
SMILES[H]/N=C/c1c(N)cc(Cl)cc1N1CCC(N=O)(c2ccccc2)CC1
InChIInChI=1S/C18H19ClN4O/c19-14-10-16(21)15(12-20)17(11-14)23-8-6-18(22-24,7-9-23)13-4-2-1-3-5-13/h1-5,10-12,20H,6-9,21H2/b20-12+
InChIKeyCEPGFYKURFFJGJ-UDWIEESQSA-N
XLogP4.18
TPSA82.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-(3-amino-5-chloro-2-methanimidoylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 121326921
5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline
CID 121325864
8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 121326527
1-(3-amino-5-chloro-2-methanimidoylphenyl)-N-methylpiperidin-4-amine
CID 121326495
1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 121326934
1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 121325924
8-(3-amino-5-chloro-2-methanimidoylphenyl)-6-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 156523451
3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline
CID 163781869
3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline
CID 121326680
[4-chloro-2-methyl-6-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]methanimine
CID 145075679
2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline
CID 145076040
2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline
CID 145076014

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline?
The IUPAC name of 5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline (CID 121326249) is 5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline.
What is the SMILES notation for 5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline?
The canonical SMILES for 5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline is [H]/N=C/c1c(N)cc(Cl)cc1N1CCC(N=O)(c2ccccc2)CC1.
What is the InChIKey of 5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline?
The InChIKey is CEPGFYKURFFJGJ-UDWIEESQSA-N. The full InChI is InChI=1S/C18H19ClN4O/c19-14-10-16(21)15(12-20)17(11-14)23-8-6-18(22-24,7-9-23)13-4-2-1-3-5-13/h1-5,10-12,20H,6-9,21H2/b20-12+.
What are the key properties of 5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline?
5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline has a molecular weight of 342.83 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline is sourced from PubChem (CID 121326249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).